Materials Data on TiS5(ClO3)2 by Materials Project
TiS4O5Cl2SO is alpha carbon monoxide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two sulfur monoxide molecules and two TiS4O5Cl2 clusters. In each TiS4O5Cl2 cluster, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.65–2.07 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.52 Å. In the second S2+ site, S2+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The S–O bond length is 1.53 Å. The S–Cl bond length is 2.78 Å. In the third S2+ site, S2+ is bonded in a water-like geometry to one O2- and one Cl1- atom. The S–O bond length is 1.53 Å. The S–Cl bond length is 2.08 Å. In the fourth S2+ site, S2+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1706775
- Report Number(s):
- mp-1194018
- Country of Publication:
- United States
- Language:
- English
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